ContaminantDB: LINALYL ISOVALERATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:28 UTC

Update Date

2016-11-09 01:09:43 UTC

Accession Number

CHEM006324

Identification

Common Name

LINALYL ISOVALERATE

Class

Small Molecule

Description

Linalyl isovalerate is found in herbs and spices. Linalyl isovalerate is used in perfumery and food flavouring. Linalyl isovalerate is present in Salvia species e.g. sage (Salvia officinalis

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Linalyl isovaleric acid	Generator
1,5-Dimethyl-1-vinyl-4-hexenyl 3-methylbutanoate	HMDB
1,6-Octadien-3-ol, 4,7-dimethyl-, isovalerate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl isovalerate	HMDB, MeSH
FEMA 2646	HMDB
Linalyl 3-methylbutanoate	HMDB
Linalyl iso-valerate	HMDB
3,7-Dimethylocta-1,6-dien-3-yl 3-methylbutanoic acid	Generator
Linalyl isovalerate	MeSH

Chemical Formula

C₁₅H₂₆O₂

Average Molecular Mass

238.366 g/mol

Monoisotopic Mass

238.193 g/mol

CAS Registry Number

1118-27-0

IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate

Traditional Name

3,7-dimethylocta-1,6-dien-3-yl 3-methylbutanoate

SMILES

CC(C)CC(=O)OC(C)(CCC=C(C)C)C=C

InChI Identifier

InChI=1S/C15H26O2/c1-7-15(6,10-8-9-12(2)3)17-14(16)11-13(4)5/h7,9,13H,1,8,10-11H2,2-6H3

InChI Key

WCDGWAIZRYMVOW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0083 g/L	ALOGPS
logP	4.83	ALOGPS
logP	4.52	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.13 m³·mol⁻¹	ChemAxon
Polarizability	28.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-5d233945f4b2049b1bf8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-5d233945f4b2049b1bf8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-9400000000-5cf51c40b26c5209f235	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-6890000000-81dd1df734270b2b813e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-45ecee37cbf7b1d7ff1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9100000000-8b09ad266cebe7bb5af0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3590000000-a37f33f38864e03cf24e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udr-3930000000-84e6a346bfdf03327ad4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fui-8900000000-4bf6b49b6b6dd7f910f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f79-0950000000-2e3f00a472b77aefa5b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-ecea135b2dc110f7ccc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fe0-3900000000-c1fe72bf857e60502040	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9400000000-7f502a22a8dc244c0ec8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9200000000-69a7219c258dc292e77a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nu-9300000000-cf5a2e90ccc189b0469e	Spectrum